Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2018-05-29 18:29:06 UTC
Primary IDFDB019875
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDecyl acetate
DescriptionDecyl acetate is a flavouring agent. It is found in citrus peels, apple, melon, strawberry, celery and other foodstuffs. Used in apple, orange and rum flavours.
CAS Number112-17-4
Structure
Thumb
Synonyms
SynonymSource
Decyl acetic acidGenerator
1-Decanol acetateHMDB
1-Decyl acetateHMDB
Acetate C 10HMDB
Acetate C-10HMDB
Acetic acid, decyl esterHMDB
Decanol acetateHMDB
Decanyl acetateHMDB
Decyl alcohol, acetateHMDB
Decyl alcohol, acetate (6ci)HMDB
Decyl ester OF acetic acidHMDB
Decyl ethanoateHMDB
FEMA 2367HMDB
N-Decyl acetateHMDB
N-Decyl ethanoateHMDB
Decyl acetatedb_source
Decyl alcohol, acetate (6CI)biospider
Decyl ester of acetic acidbiospider
N-decyl acetatebiospider
N-decyl ethanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP5.1ALOGPS
logP3.91ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H24O2
IUPAC namedecyl acetate
InChI IdentifierInChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
InChI KeyNUPSHWCALHZGOV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCOC(C)=O
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting PointMp -15°DFC
Boiling PointBp10 130°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-3f4fa52953f9fe2fb0d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-3f4fa52953f9fe2fb0d5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-e8ae93cf5a531fe4909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2590000000-6a10ab15126302cd19caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5910000000-fc4fa176b040213c2f3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-c4031ff5ce6b8f491178View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-a5ee14c3ab6582208546View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-e3d69365043c0cbc145fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-b81cccec858da81e97baView in MoNA
ChemSpider ID7875
ChEMBL IDCHEMBL2228458
KEGG Compound IDNot Available
Pubchem Compound ID8167
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40166
CRC / DFC (Dictionary of Food Compounds) IDHGM46-M:MDT79-P
EAFUS ID855
Dr. Duke IDDECYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID112-17-4
GoodScent IDrw1015431
SuperScent ID8167
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
orange
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
oil
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
rose
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
laundered cloths
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).